(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine

C13H19NS — CID 102279493

IUPAC(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine
SMILESCC(C)=CCSC[C@H](N)c1ccccc1
InChIInChI=1S/C13H19NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-8,13H,9-10,14H2,1-2H3/t13-/m0/s1
InChIKeyNGMZEIAXWVKQNX-ZDUSSCGKSA-N
MW221.37 g/mol
LogP3.39
Rot. Bonds5

About (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine

(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine (PubChem CID 102279493) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine
PubChem CID102279493
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine
SMILESCC(C)=CCSC[C@H](N)c1ccccc1
InChIInChI=1S/C13H19NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-8,13H,9-10,14H2,1-2H3/t13-/m0/s1
InChIKeyNGMZEIAXWVKQNX-ZDUSSCGKSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butylsulfanyl-1-phenylethanamine
CID 63771735
2-(3-methylbutylsulfanyl)-1-phenylethanamine
CID 107754777
3-amino-N-(3-methylbut-2-enyl)-3-phenylpropanamide
CID 114155639
2-(2-methylpropylsulfanyl)-1-(4-phenylphenyl)ethanamine
CID 64609674
(2S)-2-amino-2-phenylethanol;methanol
CID 160824062
4-(2-amino-2-phenylethyl)sulfanylphenol
CID 55241313
2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
CID 64611302
(1S)-1-phenylpropan-1-amine;hydrochloride
CID 44542268
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
CID 75534520
2-diphenylboranylsulfanyl-1-phenylethanamine
CID 67396249
2-(2,5-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 55241118
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine?
The IUPAC name of (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine (CID 102279493) is (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine.
What is the SMILES notation for (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine?
The canonical SMILES for (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine is CC(C)=CCSC[C@H](N)c1ccccc1.
What is the InChIKey of (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine?
The InChIKey is NGMZEIAXWVKQNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-8,13H,9-10,14H2,1-2H3/t13-/m0/s1.
What are the key properties of (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine?
(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine has a molecular weight of 221.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine is sourced from PubChem (CID 102279493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).